![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
SJP : Summary
Code ![](/pdbe/static/images/help.png)
|
SJP
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C27 H52 F N7 O11
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
669.74 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C(N)C4 |
SMILES
|
CACTVS |
3.385 |
NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN)F)O)N)N |
Canonical SMILES
|
CACTVS |
3.385 |
NC[C@@H](F)[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4)CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H52FN7O11/c28-12(8-31)18(37)24(40)35-16-5-15(34)21(44-25-13(32)3-1-10(6-29)41-25)23(19(16)38)46-27-20(39)22(17(9-36)43-27)45-26-14(33)4-2-11(7-30)42-26/h10-23,25-27,36-39H,1-9,29-34H2,(H,35,40)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XWTWBGQMVSXRIE-ZLDKHCKJSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
98 (46 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2014-03-05
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-01
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|